1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide

C16H17ClN2O — CID 106765897

IUPAC1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide
SMILESC=C(C)CN(CC)C(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H17ClN2O/c1-4-19(10-11(2)3)16(20)14-9-18-15(17)13-8-6-5-7-12(13)14/h5-9H,2,4,10H2,1,3H3
InChIKeyJITZDXJUZBIATG-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.93
Rot. Bonds4

About 1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide

1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide (PubChem CID 106765897) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide
PubChem CID106765897
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide
SMILESC=C(C)CN(CC)C(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C16H17ClN2O/c1-4-19(10-11(2)3)16(20)14-9-18-15(17)13-8-6-5-7-12(13)14/h5-9H,2,4,10H2,1,3H3
InChIKeyJITZDXJUZBIATG-UHFFFAOYSA-N
XLogP3.93
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide (CID 106765897) is 1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide is C=C(C)CN(CC)C(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide?
The InChIKey is JITZDXJUZBIATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-4-19(10-11(2)3)16(20)14-9-18-15(17)13-8-6-5-7-12(13)14/h5-9H,2,4,10H2,1,3H3.
What are the key properties of 1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide?
1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide has a molecular weight of 288.78 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-ethyl-N-(2-methylprop-2-enyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106765897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).